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PUBCHEM-ZINC00923261

 MMsINC code: MMs02743155
Type: Neutral
Formula: C25H25N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3S/c1-17-6-10-23(11-7-17)32(30,31)28(15-20-5-4-12-26-14-20)16-22-13-21-9-8-18(2)19(3)24(21)27-25(22)29/h4-14H,15-16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -5.55075  SlogP: 4.49986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119217  Sterimol/B1: 2.49643  Sterimol/B2: 2.88288  Sterimol/B3: 5.28007
  Sterimol/B4: 11.5775  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 680.309  Positive charged surface: 416.218  Negative charged surface: 264.09  Volume: 422.5
  Hydrophobic surface: 578.724  Hydrophilic surface: 101.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.